ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate

C16H27N3O4 — CID 108971033

IUPACethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCCCNC(=O)C1(C(=O)N2CCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C16H27N3O4/c1-3-5-8-17-13(20)16(6-7-16)14(21)18-9-11-19(12-10-18)15(22)23-4-2/h3-12H2,1-2H3,(H,17,20)
InChIKeyUUWKFCIKFDDLFL-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.98
Rot. Bonds6

About ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate

ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 108971033) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID108971033
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nameethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCCCNC(=O)C1(C(=O)N2CCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C16H27N3O4/c1-3-5-8-17-13(20)16(6-7-16)14(21)18-9-11-19(12-10-18)15(22)23-4-2/h3-12H2,1-2H3,(H,17,20)
InChIKeyUUWKFCIKFDDLFL-UHFFFAOYSA-N
XLogP0.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-(pentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978683
N-butyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108970977
ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971227
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108977457
ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978680
1-(morpholine-4-carbonyl)-N-pentylcyclopropane-1-carboxamide
CID 108973097
ethyl 4-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941411
ethyl 4-[1-(cyclopentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971804
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708
ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108976948
ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 109012229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate (CID 108971033) is ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate is CCCCNC(=O)C1(C(=O)N2CCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is UUWKFCIKFDDLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-3-5-8-17-13(20)16(6-7-16)14(21)18-9-11-19(12-10-18)15(22)23-4-2/h3-12H2,1-2H3,(H,17,20).
What are the key properties of ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 108971033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).